BioLiP

PDB

BioLiP

PDB CCD ID:

8CG

Number of entries in BioLiP:

Chemical formula:

C18 H20 F N3 O4

InChI:

InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1

InChIKey:

JKDGKIBAOAFRPJ-ZBINZKHDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH]1[CH](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[CH]1F
CACTVS 3.385	CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
ACDLabs 12.01	NC(c3cc1c(c(ncc1)OCC2C(C(C(N2)=O)F)CC)cc3OC)=O
OpenEye OEToolkits 2.0.6	CCC1C(NC(=O)C1F)COc2c3cc(c(cc3ccn2)C(=O)N)OC
OpenEye OEToolkits 2.0.6	CC[C@H]1[C@H](NC(=O)[C@H]1F)COc2c3cc(c(cc3ccn2)C(=O)N)OC

Name:

1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide

ChEMBL:

CHEMBL4081711

DrugBank:

DB15143

ZINC:

ZINC000526061587

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).